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[verstraete@pcpm.ucl.ac.be]

No problem, I sympathize.

For the box convergence, density is a bad criterion. Energy variation is 
better (bigger box, same energy) but the best is converged bond length, or 
at least force components on atoms (relax the positions for different box 
sizes until the bond lengths are the same for successive boxes).

So what works? Bigger box or restarting the calculation?

Cheers

Matthieu


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Matthieu Verstraete             mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1        tel: +32 10 47 33 59
B-1348 Louvain-la-Neuve  Belgium            fax: +32 10 47 34 52